CHEBI:201871 - Nocathiacin III

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Nocathiacin III
ChEBI ID CHEBI:201871
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H41N13O17S5
Net Charge 0
Average Mass 1268.260
Monoisotopic Mass 1267.13469
InChI InChI=1S/C51H41N13O17S5/c1-16(65)30-43(73)61-31(17(2)78-3)47-56-25(14-84-47)41(71)62-34-37-36(67)51(76)80-8-18-5-4-6-27-29(18)20(9-79-37)35(64(27)77)50(75)81-10-21(53-39(69)23-13-86-49(34)58-23)46-54-22(11-83-46)32-19(45-55-24(12-82-45)40(70)60-30)7-28(66)33(59-32)48-57-26(15-85-48)42(72)63-44(74)38(52)68/h4-7,11-16,21,30,34,36-37,65-67,77H,8-10H2,1-3H3,(H2,52,68)(H,53,69)(H,60,70)(H,61,73)(H,62,71)(H,63,72,74)/b31-17+/t16-,21+,30+,34+,36+,37+/m1/s1
InChIKey PPYHMCZUBYBPFZ-XPEXILJUSA-N
SMILES S1C/2=NC(=C1)C(=O)N[C@@H]3C=4SC=C(N4)C(=O)N[C@H](C=5SC=C(C6=C(C7=NC(C(N[C@H](C(N\C2=C(\OC)/C)=O)[C@H](O)C)=O)=CS7)C=C(O)C(=N6)C=8SC=C(N8)C(=O)NC(=O)C(=O)N)N5)COC(C9=C%10CO[C@@H]3[C@H](O)C(=O)OCC%11=C%10C(=CC=C%11)N9O)=O
Metabolite of Species Details
Nocardia (NCBI:txid1817) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Nocathiacin III (CHEBI:201871) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name
N'-[2-[(1S,18S,21E,28S,29S,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carbonyl]oxamide
Manual Xref Database
78440116 ChemSpider
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